Difference between revisions of "MPQC"
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* mkl/2011_sp1.8.273 | * mkl/2011_sp1.8.273 | ||
* lapack//3.0-37.el5 | * lapack//3.0-37.el5 | ||
| + | * gcc/4.40 | ||
make configure | make configure | ||
mkdir build ; cd build | mkdir build ; cd build | ||
| − | ../configure --prefix=`pwd` | + | export TAU_MAKEFILE=<path to TAU>/x86_64/lib/Makefile.tau-icpc-pthread-pdt |
| + | export TAU_OPTIONS='-optRevert -optVerbose -optShared' | ||
| + | ../configure --disable-mpi --prefix=`pwd` | ||
| + | make CC=tau_cc.sh CXX=tau_cxx.sh F77=tau_f90.sh LD=tau_cxx.sh -j16 | ||
| + | make install | ||
| + | |||
| + | When you run into problems with MPQC's own string.h, just force it MPQC's own string.h to include the system string.h, ie: | ||
| + | #include</usr/include/string.h> | ||
| + | |||
| + | When you run into problems with undefined fstab do the following: | ||
| + | |||
| + | 1. Copy the attempted compile line | ||
| + | 2. Move into the directory that contains the instrumented source code (something like src/lib/utils/misc). | ||
| + | 3. Paste the compile line, and remove the -I path to src/lib/utils/misc, recompile. | ||
| + | |||
| + | == Running MPQC == | ||
| + | |||
| + | I pulled an input.C file from http://www.psc.edu/general/software/packages/mpqc/bigben/index.php placing it in a new example directory. | ||
| + | export TAU_VERBOSE=1 | ||
| + | cd example | ||
| + | tau_exec ../build/bin/mpqc input.C | ||
| + | |||
| + | == Performance Data == | ||
| + | |||
| + | [[Image:mpqc-profile.png|750px]] | ||
| + | |||
| + | [[Image:mpqc_h2o_opt.ppk]] | ||
Latest revision as of 23:57, 21 March 2012
Background
| Link | Code | Version | Machine | Date |
|---|---|---|---|---|
| website | mercurial repo | 2.4 (9473:303f10b7032c tip) | Keeneland | March 2012 |
Build MPQC
modules loaded:
- PE-intel
- intel/2011_sp1.8.273
- openmpi/1.5.1-intel
- mkl/2011_sp1.8.273
- lapack//3.0-37.el5
- gcc/4.40
make configure mkdir build ; cd build export TAU_MAKEFILE=<path to TAU>/x86_64/lib/Makefile.tau-icpc-pthread-pdt export TAU_OPTIONS='-optRevert -optVerbose -optShared' ../configure --disable-mpi --prefix=`pwd` make CC=tau_cc.sh CXX=tau_cxx.sh F77=tau_f90.sh LD=tau_cxx.sh -j16 make install
When you run into problems with MPQC's own string.h, just force it MPQC's own string.h to include the system string.h, ie:
#include</usr/include/string.h>
When you run into problems with undefined fstab do the following:
1. Copy the attempted compile line 2. Move into the directory that contains the instrumented source code (something like src/lib/utils/misc). 3. Paste the compile line, and remove the -I path to src/lib/utils/misc, recompile.
Running MPQC
I pulled an input.C file from http://www.psc.edu/general/software/packages/mpqc/bigben/index.php placing it in a new example directory.
export TAU_VERBOSE=1 cd example tau_exec ../build/bin/mpqc input.C
Performance Data
